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All results from a given calculation for CCH2 (vinylidene)

using model chemistry: PBEPBEultrafine/cc-pVDZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
2 1 yes C2V 3B2

State 1 (1A1)

Jump to S2C1
Vibrational Frequencies calculated at PBEPBEultrafine/cc-pVDZ
Rotational Constants (cm-1) from geometry optimized at PBEPBEultrafine/cc-pVDZ
See section I.F.4 to change rotational constant units
Geometric Data calculated at PBEPBEultrafine/cc-pVDZ
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability

State 2 (3B2)

Jump to S1C1
Energy calculated at PBEPBEultrafine/cc-pVDZ
 hartrees
Energy at 0K-77.085852
Energy at 298.15K-77.085846
HF Energy-77.085852
Nuclear repulsion energy23.338604
The energy at 298.15K was derived from the energy at 0K and an integrated heat capacity that used the calculated vibrational frequencies.
Vibrational Frequencies calculated at PBEPBEultrafine/cc-pVDZ
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
(Å4/u)
Dep P Dep U
1 A1 2952 2935 2.98      
2 A1 1568 1559 6.65      
3 A1 1314 1306 1.37      
4 B1 650 646 0.77      
5 B2 3030 3012 4.95      
6 B2 939 934 3.95      

Unscaled Zero Point Vibrational Energy (zpe) 5226.0 cm-1
Scaled (by 0.9942) Zero Point Vibrational Energy (zpe) 5195.7 cm-1
See section III.C.1 List or set vibrational scaling factors to change the scale factors used here.
See section III.C.2 Calculate a vibrational scaling factor for a given set of molecules to determine the least squares best scaling factor.
Rotational Constants (cm-1) from geometry optimized at PBEPBEultrafine/cc-pVDZ
ABC
9.23355 1.25719 1.10653

See section I.F.4 to change rotational constant units
Geometric Data calculated at PBEPBEultrafine/cc-pVDZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -0.487
C2 0.000 0.000 0.840
H3 0.000 0.952 -1.060
H4 0.000 -0.952 -1.060

Atom - Atom Distances (Å)
  C1 C2 H3 H4
C11.32711.11071.1107
C21.32712.12482.1248
H31.11072.12481.9034
H41.11072.12481.9034

picture of vinylidene state 2 conformation 1
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBEultrafine/cc-pVDZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.034      
2 C -0.103      
3 H 0.068      
4 H 0.068      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  0.000 0.000 -0.629 0.629
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -13.634 0.000 0.000
y 0.000 -11.932 0.000
z 0.000 0.000 -11.193
Traceless
 xyz
x -2.072 0.000 0.000
y 0.000 0.482 0.000
z 0.000 0.000 1.590
Polar
3z2-r23.180
x2-y2-1.703
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 2.047 0.000 0.000
y 0.000 2.396 0.000
z 0.000 0.000 4.238


<r2> (average value of r2) Å2
<r2> 17.368
(<r2>)1/2 4.167